3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-fluoroaniline

C12H13ClFN3 — CID 112646319

IUPAC3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-fluoroaniline
SMILESCc1nn(Cc2cc(N)cc(F)c2)c(C)c1Cl
InChIInChI=1S/C12H13ClFN3/c1-7-12(13)8(2)17(16-7)6-9-3-10(14)5-11(15)4-9/h3-5H,6,15H2,1-2H3
InChIKeyHTYAHPKWHXROAN-UHFFFAOYSA-N
MW253.71 g/mol
LogP2.92
Rot. Bonds2

About 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-fluoroaniline

3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-fluoroaniline (PubChem CID 112646319) has the molecular formula C12H13ClFN3 and a molecular weight of 253.71 g/mol. Its IUPAC name is 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-fluoroaniline.

Molecular Properties

Compound Name3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-fluoroaniline
PubChem CID112646319
Molecular FormulaC12H13ClFN3
Molecular Weight253.71 g/mol
Exact Mass253.08
IUPAC Name3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-fluoroaniline
SMILESCc1nn(Cc2cc(N)cc(F)c2)c(C)c1Cl
InChIInChI=1S/C12H13ClFN3/c1-7-12(13)8(2)17(16-7)6-9-3-10(14)5-11(15)4-9/h3-5H,6,15H2,1-2H3
InChIKeyHTYAHPKWHXROAN-UHFFFAOYSA-N
XLogP2.92
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyridin-4-amine
CID 79251384
1-[(3,5-difluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole
CID 105411276
2-bromo-5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline
CID 115557341
3-bromo-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline
CID 62130009
[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]boronic acid
CID 55038605
[3-(4-chloro-3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methanamine
CID 102814421
3-[(3-amino-5-fluorophenyl)methyl]-5-bromo-6-methylpyrimidin-4-one
CID 112646367
4-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-3-methylpyrazol-5-amine
CID 55063393
2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-fluorobenzoic acid
CID 55172318
1-[(3-bromo-5-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonamide
CID 81340439
3-chloro-2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline
CID 55241676
1-[(3-bromo-5-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole
CID 79709594

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-fluoroaniline?
The IUPAC name of 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-fluoroaniline (CID 112646319) is 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-fluoroaniline.
What is the SMILES notation for 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-fluoroaniline?
The canonical SMILES for 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-fluoroaniline is Cc1nn(Cc2cc(N)cc(F)c2)c(C)c1Cl.
What is the InChIKey of 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-fluoroaniline?
The InChIKey is HTYAHPKWHXROAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3/c1-7-12(13)8(2)17(16-7)6-9-3-10(14)5-11(15)4-9/h3-5H,6,15H2,1-2H3.
What are the key properties of 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-fluoroaniline?
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-fluoroaniline has a molecular weight of 253.71 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-fluoroaniline is sourced from PubChem (CID 112646319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).